4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline

C12H8BrN3O2 — CID 106855007

IUPAC4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(-c3ccoc3Br)n2)cc1
InChIInChI=1S/C12H8BrN3O2/c13-10-9(5-6-17-10)12-15-11(16-18-12)7-1-3-8(14)4-2-7/h1-6H,14H2
InChIKeyGUKNXJAOBYRUML-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.34
Rot. Bonds2

About 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline

4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 106855007) has the molecular formula C12H8BrN3O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID106855007
Molecular FormulaC12H8BrN3O2
Molecular Weight306.12 g/mol
Exact Mass304.98
IUPAC Name4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(-c3ccoc3Br)n2)cc1
InChIInChI=1S/C12H8BrN3O2/c13-10-9(5-6-17-10)12-15-11(16-18-12)7-1-3-8(14)4-2-7/h1-6H,14H2
InChIKeyGUKNXJAOBYRUML-UHFFFAOYSA-N
XLogP3.34
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136673921
4-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103763599
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62510834
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788922
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 106854843
4-[5-(thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63904423
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline (CID 106855007) is 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(-c3ccoc3Br)n2)cc1.
What is the InChIKey of 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is GUKNXJAOBYRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2/c13-10-9(5-6-17-10)12-15-11(16-18-12)7-1-3-8(14)4-2-7/h1-6H,14H2.
What are the key properties of 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 306.12 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 106855007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).